Constructs MoleculeData from JSON. More...

#include <molecule.h>

Public Member Functions
void	from_json (const json &j, MoleculeData &molecule)
	initialize MoleculeData from JSON; shall be called only once during the instance lifetime

Protected Member Functions
void	readCompoundValues (const json &j)
	a director method calling the executive methods in the right order

void	readAtomic (const json &j)
	reads "atoms" : ["Na", "Cl"]

void	readParticles (const json &j)
	reads "structure" in any format; uses MoleculeStructureReader

void	readBonds (const json &j)
	reads "bondlist"

void	readFastaBonds (const json &j)
	makes up harmonic bonds for a FASTA sequence

void	readExclusions (const json &j)
	reads "exclusionlist" and "excluded_neighbours"

Static Protected Member Functions
static bool	isFasta (const json &j)
	the structure is read in FASTA format with harmonic bonds

static std::shared_ptr< MoleculeInserter >	createInserter (const json &j)

Detailed Description

Constructs MoleculeData from JSON.

The instance is disposable: The method from_json() may be called only once.

The documentation for this class was generated from the following files:

Public Member Functions